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"structure_string": "Ba8 P8 O28\n1.0\n9.354704 -0.000000 0.000000\n0.000000 5.640821 0.000000\n0.000000 0.000000 13.869698\nBa P O\n8 8 28\ndirect\n0.363884 0.250000 0.083124 Ba\n0.863884 0.250000 0.416876 Ba\n0.636115 0.750000 0.916876 Ba\n0.136116 0.750000 0.583124 Ba\n0.340778 0.250000 0.754247 Ba\n0.840778 0.250000 0.745753 Ba\n0.659221 0.750000 0.245753 Ba\n0.159222 0.750000 0.254247 Ba\n0.545459 0.750000 0.683368 P\n0.454541 0.250000 0.316632 P\n0.954541 0.250000 0.183368 P\n0.045459 0.750000 0.816632 P\n0.280895 0.750000 0.957863 P\n0.219105 0.250000 0.457863 P\n0.719105 0.250000 0.042137 P\n0.780894 0.750000 0.542137 P\n0.614810 0.750000 0.575162 O\n0.904873 0.025021 0.235879 O\n0.404874 0.474979 0.264121 O\n0.095126 0.525021 0.764121 O\n0.595126 0.974979 0.735879 O\n0.595126 0.525021 0.735879 O\n0.904873 0.474979 0.235879 O\n0.404874 0.025021 0.264121 O\n0.115662 0.250000 0.167334 O\n0.615662 0.250000 0.332666 O\n0.114810 0.750000 0.924838 O\n0.095126 0.974979 0.764121 O\n0.385190 0.250000 0.424838 O\n0.854663 0.526081 0.581214 O\n0.777112 0.750000 0.431554 O\n0.277112 0.750000 0.068446 O\n0.222888 0.250000 0.568446 O\n0.722887 0.250000 0.931554 O\n0.145337 0.026081 0.418787 O\n0.645337 0.473919 0.081214 O\n0.884338 0.750000 0.832666 O\n0.354663 0.973919 0.918787 O\n0.854663 0.973919 0.581214 O\n0.354663 0.526081 0.918787 O\n0.145337 0.473919 0.418787 O\n0.645337 0.026081 0.081214 O\n0.885190 0.250000 0.075162 O\n0.384338 0.750000 0.667334 O\n",
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"structure_string": "Ti4 Se4\n1.0\n3.492616 0.000000 0.000000\n-0.000000 6.255603 0.000000\n0.000000 0.000000 6.468971\nTi Se\n4 4\ndirect\n0.250000 0.693518 0.506474 Ti\n0.250000 0.806482 0.006474 Ti\n0.750001 0.306482 0.493526 Ti\n0.750001 0.193518 0.993526 Ti\n0.750001 0.919141 0.283658 Se\n0.250000 0.080859 0.716342 Se\n0.250000 0.419141 0.216342 Se\n0.750001 0.580859 0.783658 Se\n",
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"formula_full": "Zn4 Se4 O16",
"formula_reduced": "ZnSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5885196277777784,
"spacegroup": 62
},
{
"id": "jvasp-60808",
"created_at": "2022-09-04T14:36:14.667833Z",
"updated_at": "2022-09-04T14:36:14.667859Z",
"structure_string": "Fe4 B8\n1.0\n3.755536 -0.000000 0.000000\n0.000000 4.800334 0.000000\n0.000000 0.000000 4.829004\nFe B\n4 8\ndirect\n0.624197 0.250000 0.481088 Fe\n0.124196 0.749999 0.018911 Fe\n0.375804 0.749999 0.518911 Fe\n0.875805 0.250000 0.981088 Fe\n0.893735 0.570005 0.659796 B\n0.393735 0.429994 0.840203 B\n0.106266 0.070005 0.340203 B\n0.606266 0.929994 0.159796 B\n0.106266 0.429994 0.340203 B\n0.606266 0.570005 0.159796 B\n0.893735 0.929994 0.659796 B\n0.393735 0.070005 0.840203 B\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 5.910508904889747,
"density_atomic": 0.1378415968119845,
"volume": 87.05644941394551,
"volume_molar": 4.368884936971662,
"formula_full": "Fe4 B8",
"formula_reduced": "FeB2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.573006888888889,
"spacegroup": 62
},
{
"id": "jvasp-85612",
"created_at": "2022-09-04T14:36:14.938014Z",
"updated_at": "2022-09-04T14:36:14.938041Z",
"structure_string": "Ce4 Ga4 Pd8\n1.0\n5.753710 -0.000000 0.000000\n-0.000000 7.028079 0.000000\n0.000000 0.000000 7.594592\nCe Ga Pd\n4 4 8\ndirect\n0.845087 0.250000 0.538445 Ce\n0.154913 0.750000 0.461555 Ce\n0.345087 0.750000 0.961555 Ce\n0.654913 0.250000 0.038445 Ce\n0.657083 0.750000 0.612939 Ga\n0.342917 0.250000 0.387060 Ga\n0.842917 0.750000 0.112940 Ga\n0.157083 0.250000 0.887060 Ga\n0.915095 0.549969 0.816638 Pd\n0.584904 0.950031 0.316638 Pd\n0.584904 0.549969 0.316638 Pd\n0.415095 0.450031 0.683361 Pd\n0.415095 0.049969 0.683361 Pd\n0.915095 0.950031 0.816638 Pd\n0.084905 0.049969 0.183361 Pd\n0.084905 0.450031 0.183361 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Pd"
],
"chemical_system": "Ce-Ga-Pd",
"density": 9.141778814632618,
"density_atomic": 0.05209918528010971,
"volume": 307.1065298617719,
"volume_molar": 11.558992194642085,
"formula_full": "Ce4 Ga4 Pd8",
"formula_reduced": "CeGaPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.0659048062499998,
"spacegroup": 62
}
]
}